! Pwscf input file created with ciftopw.py ! Compound: Cu2As &control calculation = 'bands' prefix = 'Cu2As' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.1582820463319994 celldm(2) = 1.0000000000000000 celldm(3) = 1.5686378035902853 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 6 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 237.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 376 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.01190476 0.00000000 1.0 0.00000000 0.02380952 0.00000000 1.0 0.00000000 0.03571429 0.00000000 1.0 0.00000000 0.04761905 0.00000000 1.0 0.00000000 0.05952381 0.00000000 1.0 0.00000000 0.07142857 0.00000000 1.0 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